2-(3-chloropropyl)-3-methylbenzonitrile

C11H12ClN — CID 118847834

IUPAC2-(3-chloropropyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1CCCCl
InChIInChI=1S/C11H12ClN/c1-9-4-2-5-10(8-13)11(9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyWYKMJPKHHFMLNZ-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.04
Rot. Bonds3

About 2-(3-chloropropyl)-3-methylbenzonitrile

2-(3-chloropropyl)-3-methylbenzonitrile (PubChem CID 118847834) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-chloropropyl)-3-methylbenzonitrile
PubChem CID118847834
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name2-(3-chloropropyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1CCCCl
InChIInChI=1S/C11H12ClN/c1-9-4-2-5-10(8-13)11(9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyWYKMJPKHHFMLNZ-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-6-methylphenyl)butanamide
CID 173253243
2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920
methanamine;2-methylbenzonitrile
CID 144641248
2-methylbenzonitrile
CID 162098401
azane;2-methylbenzonitrile
CID 158673628
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
CID 87972530
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
2-ethynyl-3-methylbenzonitrile
CID 173092424
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(4-chlorobutan-2-ylsulfonyl)-3-methylbenzonitrile
CID 107111237
3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile
CID 162534917

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3-methylbenzonitrile?
The IUPAC name of 2-(3-chloropropyl)-3-methylbenzonitrile (CID 118847834) is 2-(3-chloropropyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3-chloropropyl)-3-methylbenzonitrile?
The canonical SMILES for 2-(3-chloropropyl)-3-methylbenzonitrile is Cc1cccc(C#N)c1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-3-methylbenzonitrile?
The InChIKey is WYKMJPKHHFMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-9-4-2-5-10(8-13)11(9)6-3-7-12/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-3-methylbenzonitrile?
2-(3-chloropropyl)-3-methylbenzonitrile has a molecular weight of 193.68 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3-methylbenzonitrile is sourced from PubChem (CID 118847834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).